tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate

• ChemBase ID: 802344
• Molecular Formular: C12H23ClN2O2
• Molecular Mass: 262.77622
• Monoisotopic Mass: 262.14480567
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CCCCl
• Canonical SMILES: ClCCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23ClN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3
• InChIKey: YRYNLXXXMXAVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate
• Synonyms: 4-(3-CHLORO-PROPYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 165530-45-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3444705
• LogD (pH = 7.4): 1.5648289
• Log P: 1.6618837
• Molar Refractivity: 69.9473 cm^3
• Polarizability: 27.377958 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%